[AMBER] Charged species with antechamber

From: Sam Walsworth (Researcher) <"Sam>
Date: Thu, 10 Dec 2020 15:01:34 +0000

Hi all

I am aware that you can use antechamber to parameterise charged molecules (using the -nc flag) but I was considering if this is a reliable/tested method? I'm currently going through tLEaP and received an error saying 'The unperturbed charge of the unit (1.001001)<tel:+441001001> is not zero' which I'm assuming corresponds to my molecule having a -1 charge (-nc 1).

My question is how good is antechamber at handling charged molecules? Are these error messages largely trivial or should I be cautious using this method (maybe would manually assigning charges from ab initio calculations be better?)

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Received on Thu Dec 10 2020 - 07:30:02 PST
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